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HEAS Data Platform · Materials Science Database

BaAg2GeO4

Alexandria ALEX

Alex-ID: agm004773335 · Space group: I222 (#23)

Basic Information

Formula
BaAg2GeO4
Alex-ID
agm004773335
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
129.81
ų
Cell a
5.9583
Å
Cell b
5.5615
Å
Cell c
5.5615
Å
α angle
79.86
°
β angle
57.61
°
γ angle
57.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAg2GeO4
Ba
1.00 · 12.5%
Ag
2.00 · 25.0%
Ge
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-1.7493
eV/atom
Corrected total energy
-46.0699
eV
Raw total energy
-43.2608
eV

Electronic Structure

Indirect band gap
0.2563
eV
Direct band gap
1.2845
eV
DOS at Fermi level
0.1266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_681_spg23

Decomposition

Ag2O BaGeO3

Computed at

2022-07-18 18:59:38.195905

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004773335).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004773335
data_agm004773335
_cell_length_a     5.95826
_cell_length_b     5.56147
_cell_length_c     5.56147
_cell_angle_alpha  79.85953
_cell_angle_beta   57.61041
_cell_angle_gamma  57.61041
_cell_volume       129.80926
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.29093 0.70907 1.00000
  Ag2 Ag 0.00000 0.70907 0.29093 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  O1 O 0.15773 0.81724 0.52389 1.00000
  O2 O 0.84227 0.47611 0.18276 1.00000
  O3 O 0.50114 0.52389 0.81724 1.00000
  O4 O 0.49886 0.18276 0.47611 1.00000
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